USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 163 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 34 CYS SG : rot 141:sc= -1.15! USER MOD Set 1.2: A 37 CYS SG : rot -54:sc= -3.93! USER MOD Set 1.3: A 41 ASN :FLIP amide:sc= -0.86 F(o=-11,f=-5.7) USER MOD Set 1.4: A 48 CYS SG : rot 30:sc= 1.84 USER MOD Set 1.5: A 51 CYS SG : rot -54:sc= -2.28 USER MOD Set 1.6: A 53 SER OG : rot -100:sc= 0.73 USER MOD Single : A 31 SER OG : rot 24:sc= 0.146 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 CYS SG : rot -77:sc= -0.108 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.0314 K(o=-0.031,f=-1.5!) USER MOD Single : A 46 ASN : amide:sc= -0.105 K(o=-0.1,f=-1.5) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot -130:sc= -0.0238 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 393 N SER A 31 1.621 6.239 -5.782 1.00 0.00 N ATOM 394 CA SER A 31 0.997 4.950 -5.511 1.00 0.00 C ATOM 395 C SER A 31 2.048 3.849 -5.408 1.00 0.00 C ATOM 396 O SER A 31 3.241 4.096 -5.584 1.00 0.00 O ATOM 397 CB SER A 31 -0.012 4.606 -6.609 1.00 0.00 C ATOM 398 OG SER A 31 -0.940 5.660 -6.797 1.00 0.00 O ATOM 0 HA SER A 31 0.475 5.021 -4.557 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.515 4.410 -7.543 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.544 3.692 -6.345 1.00 0.00 H new ATOM 0 HG SER A 31 -0.542 6.504 -6.496 1.00 0.00 H new ATOM 404 N TRP A 32 1.595 2.633 -5.121 1.00 0.00 N ATOM 405 CA TRP A 32 2.496 1.493 -4.994 1.00 0.00 C ATOM 406 C TRP A 32 1.928 0.269 -5.703 1.00 0.00 C ATOM 407 O TRP A 32 0.745 -0.042 -5.572 1.00 0.00 O ATOM 408 CB TRP A 32 2.742 1.174 -3.518 1.00 0.00 C ATOM 409 CG TRP A 32 1.484 1.107 -2.707 1.00 0.00 C ATOM 410 CD1 TRP A 32 0.712 2.159 -2.303 1.00 0.00 C ATOM 411 CD2 TRP A 32 0.853 -0.074 -2.199 1.00 0.00 C ATOM 412 NE1 TRP A 32 -0.361 1.704 -1.575 1.00 0.00 N ATOM 413 CE2 TRP A 32 -0.297 0.337 -1.498 1.00 0.00 C ATOM 414 CE3 TRP A 32 1.147 -1.438 -2.270 1.00 0.00 C ATOM 415 CZ2 TRP A 32 -1.151 -0.568 -0.872 1.00 0.00 C ATOM 416 CZ3 TRP A 32 0.299 -2.335 -1.649 1.00 0.00 C ATOM 417 CH2 TRP A 32 -0.839 -1.898 -0.958 1.00 0.00 C ATOM 0 H TRP A 32 0.611 2.412 -4.972 1.00 0.00 H new ATOM 0 HA TRP A 32 3.443 1.756 -5.465 1.00 0.00 H new ATOM 0 HB2 TRP A 32 3.266 0.221 -3.442 1.00 0.00 H new ATOM 0 HB3 TRP A 32 3.399 1.934 -3.094 1.00 0.00 H new ATOM 0 HD1 TRP A 32 0.915 3.197 -2.523 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.087 2.288 -1.160 1.00 0.00 H new ATOM 0 HE3 TRP A 32 2.021 -1.785 -2.801 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -2.028 -0.232 -0.338 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.517 -3.392 -1.697 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -1.482 -2.625 -0.484 1.00 0.00 H new ATOM 428 N GLU A 33 2.779 -0.422 -6.455 1.00 0.00 N ATOM 429 CA GLU A 33 2.360 -1.612 -7.186 1.00 0.00 C ATOM 430 C GLU A 33 2.483 -2.857 -6.313 1.00 0.00 C ATOM 431 O GLU A 33 3.581 -3.241 -5.909 1.00 0.00 O ATOM 432 CB GLU A 33 3.199 -1.780 -8.455 1.00 0.00 C ATOM 433 CG GLU A 33 2.839 -3.016 -9.263 1.00 0.00 C ATOM 434 CD GLU A 33 3.642 -4.235 -8.852 1.00 0.00 C ATOM 435 OE1 GLU A 33 4.687 -4.061 -8.190 1.00 0.00 O ATOM 436 OE2 GLU A 33 3.226 -5.362 -9.191 1.00 0.00 O ATOM 0 H GLU A 33 3.762 -0.178 -6.574 1.00 0.00 H new ATOM 0 HA GLU A 33 1.314 -1.487 -7.465 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.075 -0.897 -9.082 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.253 -1.830 -8.180 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.777 -3.228 -9.142 1.00 0.00 H new ATOM 0 HG3 GLU A 33 3.006 -2.815 -10.321 1.00 0.00 H new ATOM 443 N CYS A 34 1.347 -3.485 -6.026 1.00 0.00 N ATOM 444 CA CYS A 34 1.325 -4.687 -5.201 1.00 0.00 C ATOM 445 C CYS A 34 2.306 -5.729 -5.730 1.00 0.00 C ATOM 446 O CYS A 34 2.849 -5.585 -6.826 1.00 0.00 O ATOM 447 CB CYS A 34 -0.087 -5.275 -5.158 1.00 0.00 C ATOM 448 SG CYS A 34 -0.422 -6.296 -3.687 1.00 0.00 S ATOM 0 H CYS A 34 0.430 -3.181 -6.353 1.00 0.00 H new ATOM 0 HA CYS A 34 1.627 -4.410 -4.191 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.810 -4.460 -5.194 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.245 -5.880 -6.051 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.631 -6.069 -3.267 1.00 0.00 H new ATOM 453 N SER A 35 2.529 -6.777 -4.944 1.00 0.00 N ATOM 454 CA SER A 35 3.447 -7.842 -5.332 1.00 0.00 C ATOM 455 C SER A 35 2.713 -9.173 -5.458 1.00 0.00 C ATOM 456 O SER A 35 3.008 -9.977 -6.342 1.00 0.00 O ATOM 457 CB SER A 35 4.579 -7.965 -4.310 1.00 0.00 C ATOM 458 OG SER A 35 5.569 -8.877 -4.753 1.00 0.00 O ATOM 0 H SER A 35 2.087 -6.912 -4.035 1.00 0.00 H new ATOM 0 HA SER A 35 3.870 -7.588 -6.304 1.00 0.00 H new ATOM 0 HB2 SER A 35 5.030 -6.987 -4.143 1.00 0.00 H new ATOM 0 HB3 SER A 35 4.175 -8.298 -3.354 1.00 0.00 H new ATOM 0 HG SER A 35 6.282 -8.937 -4.083 1.00 0.00 H new ATOM 464 N VAL A 36 1.754 -9.399 -4.566 1.00 0.00 N ATOM 465 CA VAL A 36 0.975 -10.632 -4.576 1.00 0.00 C ATOM 466 C VAL A 36 0.020 -10.669 -5.763 1.00 0.00 C ATOM 467 O VAL A 36 -0.142 -11.703 -6.412 1.00 0.00 O ATOM 468 CB VAL A 36 0.167 -10.797 -3.275 1.00 0.00 C ATOM 469 CG1 VAL A 36 1.095 -11.053 -2.098 1.00 0.00 C ATOM 470 CG2 VAL A 36 -0.697 -9.570 -3.027 1.00 0.00 C ATOM 0 H VAL A 36 1.498 -8.744 -3.827 1.00 0.00 H new ATOM 0 HA VAL A 36 1.686 -11.454 -4.660 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.490 -11.660 -3.382 1.00 0.00 H new ATOM 0 HG11 VAL A 36 0.506 -11.167 -1.188 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.666 -11.964 -2.277 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.779 -10.212 -1.984 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -1.261 -9.703 -2.104 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -0.061 -8.689 -2.940 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.388 -9.438 -3.859 1.00 0.00 H new ATOM 480 N CYS A 37 -0.611 -9.534 -6.043 1.00 0.00 N ATOM 481 CA CYS A 37 -1.552 -9.434 -7.153 1.00 0.00 C ATOM 482 C CYS A 37 -1.051 -8.447 -8.203 1.00 0.00 C ATOM 483 O CYS A 37 -1.464 -8.495 -9.363 1.00 0.00 O ATOM 484 CB CYS A 37 -2.928 -9.001 -6.645 1.00 0.00 C ATOM 485 SG CYS A 37 -3.019 -7.252 -6.143 1.00 0.00 S ATOM 0 H CYS A 37 -0.488 -8.669 -5.516 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.636 -10.418 -7.615 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.666 -9.182 -7.427 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.203 -9.626 -5.796 1.00 0.00 H new ATOM 0 HG CYS A 37 -2.092 -7.003 -5.266 1.00 0.00 H new ATOM 490 N CYS A 38 -0.159 -7.554 -7.790 1.00 0.00 N ATOM 491 CA CYS A 38 0.398 -6.554 -8.694 1.00 0.00 C ATOM 492 C CYS A 38 -0.696 -5.636 -9.231 1.00 0.00 C ATOM 493 O CYS A 38 -0.741 -5.339 -10.425 1.00 0.00 O ATOM 494 CB CYS A 38 1.124 -7.235 -9.855 1.00 0.00 C ATOM 495 SG CYS A 38 2.456 -8.346 -9.343 1.00 0.00 S ATOM 0 H CYS A 38 0.194 -7.502 -6.835 1.00 0.00 H new ATOM 0 HA CYS A 38 1.111 -5.950 -8.133 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.399 -7.800 -10.441 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.537 -6.469 -10.511 1.00 0.00 H new ATOM 0 HG CYS A 38 3.499 -7.647 -9.006 1.00 0.00 H new ATOM 501 N VAL A 39 -1.577 -5.191 -8.341 1.00 0.00 N ATOM 502 CA VAL A 39 -2.671 -4.308 -8.725 1.00 0.00 C ATOM 503 C VAL A 39 -2.452 -2.897 -8.191 1.00 0.00 C ATOM 504 O VAL A 39 -1.884 -2.711 -7.114 1.00 0.00 O ATOM 505 CB VAL A 39 -4.025 -4.835 -8.211 1.00 0.00 C ATOM 506 CG1 VAL A 39 -5.144 -3.868 -8.565 1.00 0.00 C ATOM 507 CG2 VAL A 39 -4.306 -6.219 -8.776 1.00 0.00 C ATOM 0 H VAL A 39 -1.554 -5.428 -7.349 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.689 -4.282 -9.815 1.00 0.00 H new ATOM 0 HB VAL A 39 -3.976 -4.914 -7.125 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.092 -4.257 -8.194 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.946 -2.899 -8.108 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.197 -3.754 -9.648 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -5.266 -6.576 -8.403 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -4.336 -6.169 -9.864 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.518 -6.905 -8.466 1.00 0.00 H new ATOM 517 N SER A 40 -2.906 -1.905 -8.950 1.00 0.00 N ATOM 518 CA SER A 40 -2.757 -0.510 -8.555 1.00 0.00 C ATOM 519 C SER A 40 -3.396 -0.259 -7.192 1.00 0.00 C ATOM 520 O SER A 40 -4.455 -0.803 -6.882 1.00 0.00 O ATOM 521 CB SER A 40 -3.387 0.410 -9.603 1.00 0.00 C ATOM 522 OG SER A 40 -2.598 0.459 -10.779 1.00 0.00 O ATOM 0 H SER A 40 -3.380 -2.042 -9.843 1.00 0.00 H new ATOM 0 HA SER A 40 -1.692 -0.291 -8.483 1.00 0.00 H new ATOM 0 HB2 SER A 40 -4.388 0.056 -9.848 1.00 0.00 H new ATOM 0 HB3 SER A 40 -3.496 1.414 -9.192 1.00 0.00 H new ATOM 0 HG SER A 40 -3.023 1.052 -11.433 1.00 0.00 H new ATOM 528 N ASN A 41 -2.743 0.568 -6.382 1.00 0.00 N ATOM 529 CA ASN A 41 -3.246 0.891 -5.052 1.00 0.00 C ATOM 530 C ASN A 41 -3.098 2.381 -4.762 1.00 0.00 C ATOM 531 O ASN A 41 -2.533 3.127 -5.561 1.00 0.00 O ATOM 532 CB ASN A 41 -2.502 0.077 -3.991 1.00 0.00 C ATOM 533 CG ASN A 41 -2.155 -1.319 -4.472 1.00 0.00 C ATOM 534 OD1 ASN A 41 -3.163 -2.059 -4.918 1.00 0.00 O flip ATOM 535 ND2 ASN A 41 -0.993 -1.727 -4.443 1.00 0.00 N flip ATOM 0 H ASN A 41 -1.864 1.027 -6.623 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.305 0.636 -5.019 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -1.587 0.600 -3.711 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.117 0.007 -3.094 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -0.249 -1.124 -4.092 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -0.775 -2.668 -4.770 1.00 0.00 H new ATOM 542 N ASN A 42 -3.609 2.808 -3.611 1.00 0.00 N ATOM 543 CA ASN A 42 -3.534 4.209 -3.215 1.00 0.00 C ATOM 544 C ASN A 42 -2.472 4.414 -2.139 1.00 0.00 C ATOM 545 O ASN A 42 -2.509 3.777 -1.087 1.00 0.00 O ATOM 546 CB ASN A 42 -4.894 4.690 -2.703 1.00 0.00 C ATOM 547 CG ASN A 42 -5.874 4.958 -3.829 1.00 0.00 C ATOM 548 OD1 ASN A 42 -5.475 5.257 -4.955 1.00 0.00 O ATOM 549 ND2 ASN A 42 -7.163 4.852 -3.529 1.00 0.00 N ATOM 0 H ASN A 42 -4.079 2.204 -2.937 1.00 0.00 H new ATOM 0 HA ASN A 42 -3.256 4.794 -4.092 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -5.312 3.940 -2.032 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -4.758 5.600 -2.119 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -7.869 5.021 -4.246 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -7.447 4.602 -2.582 1.00 0.00 H new ATOM 556 N ALA A 43 -1.527 5.308 -2.410 1.00 0.00 N ATOM 557 CA ALA A 43 -0.457 5.599 -1.465 1.00 0.00 C ATOM 558 C ALA A 43 -0.987 5.659 -0.036 1.00 0.00 C ATOM 559 O ALA A 43 -0.455 5.005 0.860 1.00 0.00 O ATOM 560 CB ALA A 43 0.229 6.907 -1.831 1.00 0.00 C ATOM 0 H ALA A 43 -1.481 5.843 -3.277 1.00 0.00 H new ATOM 0 HA ALA A 43 0.272 4.791 -1.520 1.00 0.00 H new ATOM 0 HB1 ALA A 43 1.026 7.112 -1.117 1.00 0.00 H new ATOM 0 HB2 ALA A 43 0.651 6.829 -2.833 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.498 7.719 -1.806 1.00 0.00 H new ATOM 566 N GLU A 44 -2.038 6.448 0.168 1.00 0.00 N ATOM 567 CA GLU A 44 -2.638 6.593 1.489 1.00 0.00 C ATOM 568 C GLU A 44 -3.144 5.250 2.007 1.00 0.00 C ATOM 569 O GLU A 44 -2.995 4.932 3.187 1.00 0.00 O ATOM 570 CB GLU A 44 -3.788 7.600 1.442 1.00 0.00 C ATOM 571 CG GLU A 44 -4.947 7.161 0.563 1.00 0.00 C ATOM 572 CD GLU A 44 -6.160 8.060 0.703 1.00 0.00 C ATOM 573 OE1 GLU A 44 -6.011 9.288 0.534 1.00 0.00 O ATOM 574 OE2 GLU A 44 -7.258 7.535 0.983 1.00 0.00 O ATOM 0 H GLU A 44 -2.491 6.996 -0.564 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.871 6.960 2.171 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.154 7.768 2.455 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -3.409 8.555 1.078 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -4.625 7.152 -0.478 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -5.226 6.139 0.820 1.00 0.00 H new ATOM 581 N ASP A 45 -3.742 4.466 1.117 1.00 0.00 N ATOM 582 CA ASP A 45 -4.270 3.157 1.483 1.00 0.00 C ATOM 583 C ASP A 45 -3.158 2.246 1.994 1.00 0.00 C ATOM 584 O ASP A 45 -2.240 1.896 1.254 1.00 0.00 O ATOM 585 CB ASP A 45 -4.965 2.510 0.284 1.00 0.00 C ATOM 586 CG ASP A 45 -6.385 3.010 0.099 1.00 0.00 C ATOM 587 OD1 ASP A 45 -6.663 4.163 0.490 1.00 0.00 O ATOM 588 OD2 ASP A 45 -7.218 2.248 -0.435 1.00 0.00 O ATOM 0 H ASP A 45 -3.873 4.714 0.136 1.00 0.00 H new ATOM 0 HA ASP A 45 -4.997 3.297 2.283 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -4.390 2.714 -0.619 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -4.978 1.428 0.415 1.00 0.00 H new ATOM 593 N ASN A 46 -3.247 1.868 3.265 1.00 0.00 N ATOM 594 CA ASN A 46 -2.247 0.999 3.876 1.00 0.00 C ATOM 595 C ASN A 46 -2.539 -0.466 3.568 1.00 0.00 C ATOM 596 O ASN A 46 -2.018 -1.367 4.226 1.00 0.00 O ATOM 597 CB ASN A 46 -2.210 1.216 5.390 1.00 0.00 C ATOM 598 CG ASN A 46 -0.843 0.927 5.981 1.00 0.00 C ATOM 599 OD1 ASN A 46 -0.093 0.100 5.464 1.00 0.00 O ATOM 600 ND2 ASN A 46 -0.515 1.611 7.072 1.00 0.00 N ATOM 0 H ASN A 46 -4.001 2.149 3.892 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.274 1.253 3.455 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -2.490 2.245 5.614 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -2.952 0.574 5.865 1.00 0.00 H new ATOM 0 HD21 ASN A 46 0.391 1.460 7.515 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -1.169 2.287 7.466 1.00 0.00 H new ATOM 607 N LYS A 47 -3.375 -0.699 2.562 1.00 0.00 N ATOM 608 CA LYS A 47 -3.736 -2.054 2.163 1.00 0.00 C ATOM 609 C LYS A 47 -4.171 -2.094 0.702 1.00 0.00 C ATOM 610 O LYS A 47 -4.398 -1.054 0.082 1.00 0.00 O ATOM 611 CB LYS A 47 -4.859 -2.588 3.055 1.00 0.00 C ATOM 612 CG LYS A 47 -4.360 -3.313 4.293 1.00 0.00 C ATOM 613 CD LYS A 47 -5.511 -3.822 5.143 1.00 0.00 C ATOM 614 CE LYS A 47 -5.139 -3.867 6.617 1.00 0.00 C ATOM 615 NZ LYS A 47 -4.271 -5.035 6.935 1.00 0.00 N ATOM 0 H LYS A 47 -3.816 0.035 2.007 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.856 -2.686 2.279 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -5.494 -1.757 3.362 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -5.482 -3.267 2.473 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.728 -4.150 3.996 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.740 -2.640 4.885 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.379 -3.177 5.005 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.798 -4.819 4.809 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -4.623 -2.946 6.890 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.046 -3.914 7.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -4.040 -5.030 7.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.773 -5.915 6.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -3.394 -4.977 6.380 1.00 0.00 H new ATOM 629 N CYS A 48 -4.287 -3.300 0.156 1.00 0.00 N ATOM 630 CA CYS A 48 -4.696 -3.476 -1.232 1.00 0.00 C ATOM 631 C CYS A 48 -6.215 -3.571 -1.344 1.00 0.00 C ATOM 632 O CYS A 48 -6.920 -3.636 -0.336 1.00 0.00 O ATOM 633 CB CYS A 48 -4.051 -4.733 -1.820 1.00 0.00 C ATOM 634 SG CYS A 48 -3.826 -4.677 -3.627 1.00 0.00 S ATOM 0 H CYS A 48 -4.103 -4.171 0.655 1.00 0.00 H new ATOM 0 HA CYS A 48 -4.361 -2.606 -1.796 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.080 -4.885 -1.348 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.667 -5.596 -1.568 1.00 0.00 H new ATOM 0 HG CYS A 48 -3.653 -3.445 -4.005 1.00 0.00 H new ATOM 639 N VAL A 49 -6.713 -3.578 -2.576 1.00 0.00 N ATOM 640 CA VAL A 49 -8.147 -3.666 -2.821 1.00 0.00 C ATOM 641 C VAL A 49 -8.499 -4.945 -3.572 1.00 0.00 C ATOM 642 O VAL A 49 -9.601 -5.475 -3.433 1.00 0.00 O ATOM 643 CB VAL A 49 -8.655 -2.455 -3.626 1.00 0.00 C ATOM 644 CG1 VAL A 49 -8.316 -1.157 -2.908 1.00 0.00 C ATOM 645 CG2 VAL A 49 -8.070 -2.466 -5.030 1.00 0.00 C ATOM 0 H VAL A 49 -6.144 -3.524 -3.421 1.00 0.00 H new ATOM 0 HA VAL A 49 -8.634 -3.675 -1.846 1.00 0.00 H new ATOM 0 HB VAL A 49 -9.740 -2.524 -3.709 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -8.682 -0.312 -3.491 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -8.787 -1.151 -1.925 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -7.235 -1.077 -2.793 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -8.439 -1.604 -5.585 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.983 -2.421 -4.971 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -8.368 -3.381 -5.541 1.00 0.00 H new ATOM 655 N SER A 50 -7.555 -5.436 -4.369 1.00 0.00 N ATOM 656 CA SER A 50 -7.766 -6.651 -5.146 1.00 0.00 C ATOM 657 C SER A 50 -7.515 -7.891 -4.293 1.00 0.00 C ATOM 658 O SER A 50 -8.249 -8.876 -4.376 1.00 0.00 O ATOM 659 CB SER A 50 -6.848 -6.666 -6.370 1.00 0.00 C ATOM 660 OG SER A 50 -7.405 -7.444 -7.415 1.00 0.00 O ATOM 0 H SER A 50 -6.636 -5.010 -4.493 1.00 0.00 H new ATOM 0 HA SER A 50 -8.804 -6.664 -5.479 1.00 0.00 H new ATOM 0 HB2 SER A 50 -6.685 -5.646 -6.719 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.873 -7.068 -6.093 1.00 0.00 H new ATOM 0 HG SER A 50 -6.734 -8.077 -7.745 1.00 0.00 H new ATOM 666 N CYS A 51 -6.471 -7.836 -3.473 1.00 0.00 N ATOM 667 CA CYS A 51 -6.120 -8.953 -2.604 1.00 0.00 C ATOM 668 C CYS A 51 -6.270 -8.568 -1.135 1.00 0.00 C ATOM 669 O CYS A 51 -6.332 -9.431 -0.260 1.00 0.00 O ATOM 670 CB CYS A 51 -4.685 -9.408 -2.879 1.00 0.00 C ATOM 671 SG CYS A 51 -3.416 -8.182 -2.428 1.00 0.00 S ATOM 0 H CYS A 51 -5.853 -7.029 -3.392 1.00 0.00 H new ATOM 0 HA CYS A 51 -6.803 -9.775 -2.817 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -4.496 -10.330 -2.329 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.587 -9.643 -3.939 1.00 0.00 H new ATOM 0 HG CYS A 51 -3.684 -7.048 -3.004 1.00 0.00 H new ATOM 676 N MET A 52 -6.329 -7.266 -0.873 1.00 0.00 N ATOM 677 CA MET A 52 -6.474 -6.767 0.489 1.00 0.00 C ATOM 678 C MET A 52 -5.272 -7.157 1.342 1.00 0.00 C ATOM 679 O MET A 52 -5.425 -7.635 2.466 1.00 0.00 O ATOM 680 CB MET A 52 -7.759 -7.308 1.119 1.00 0.00 C ATOM 681 CG MET A 52 -9.013 -6.967 0.331 1.00 0.00 C ATOM 682 SD MET A 52 -9.751 -5.403 0.842 1.00 0.00 S ATOM 683 CE MET A 52 -11.245 -5.395 -0.146 1.00 0.00 C ATOM 0 H MET A 52 -6.279 -6.538 -1.586 1.00 0.00 H new ATOM 0 HA MET A 52 -6.529 -5.679 0.447 1.00 0.00 H new ATOM 0 HB2 MET A 52 -7.681 -8.391 1.210 1.00 0.00 H new ATOM 0 HB3 MET A 52 -7.855 -6.909 2.129 1.00 0.00 H new ATOM 0 HG2 MET A 52 -8.769 -6.919 -0.730 1.00 0.00 H new ATOM 0 HG3 MET A 52 -9.744 -7.766 0.454 1.00 0.00 H new ATOM 0 HE1 MET A 52 -11.812 -4.487 0.059 1.00 0.00 H new ATOM 0 HE2 MET A 52 -10.982 -5.428 -1.203 1.00 0.00 H new ATOM 0 HE3 MET A 52 -11.851 -6.265 0.104 1.00 0.00 H new ATOM 693 N SER A 53 -4.076 -6.952 0.800 1.00 0.00 N ATOM 694 CA SER A 53 -2.847 -7.287 1.511 1.00 0.00 C ATOM 695 C SER A 53 -2.202 -6.036 2.101 1.00 0.00 C ATOM 696 O SER A 53 -2.193 -4.976 1.475 1.00 0.00 O ATOM 697 CB SER A 53 -1.863 -7.986 0.570 1.00 0.00 C ATOM 698 OG SER A 53 -1.268 -7.061 -0.324 1.00 0.00 O ATOM 0 H SER A 53 -3.931 -6.556 -0.129 1.00 0.00 H new ATOM 0 HA SER A 53 -3.102 -7.963 2.327 1.00 0.00 H new ATOM 0 HB2 SER A 53 -1.088 -8.483 1.153 1.00 0.00 H new ATOM 0 HB3 SER A 53 -2.382 -8.760 0.005 1.00 0.00 H new ATOM 0 HG SER A 53 -1.714 -7.115 -1.195 1.00 0.00 H new ATOM 704 N GLU A 54 -1.665 -6.169 3.309 1.00 0.00 N ATOM 705 CA GLU A 54 -1.019 -5.050 3.985 1.00 0.00 C ATOM 706 C GLU A 54 0.077 -4.446 3.111 1.00 0.00 C ATOM 707 O GLU A 54 0.895 -5.165 2.536 1.00 0.00 O ATOM 708 CB GLU A 54 -0.429 -5.504 5.321 1.00 0.00 C ATOM 709 CG GLU A 54 0.517 -6.686 5.199 1.00 0.00 C ATOM 710 CD GLU A 54 1.444 -6.818 6.392 1.00 0.00 C ATOM 711 OE1 GLU A 54 1.665 -5.804 7.086 1.00 0.00 O ATOM 712 OE2 GLU A 54 1.948 -7.935 6.632 1.00 0.00 O ATOM 0 H GLU A 54 -1.664 -7.040 3.840 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.774 -4.286 4.171 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.104 -4.669 5.776 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -1.243 -5.769 5.996 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -0.064 -7.602 5.092 1.00 0.00 H new ATOM 0 HG3 GLU A 54 1.112 -6.578 4.292 1.00 0.00 H new ATOM 719 N LYS A 55 0.087 -3.121 3.015 1.00 0.00 N ATOM 720 CA LYS A 55 1.081 -2.419 2.213 1.00 0.00 C ATOM 721 C LYS A 55 2.479 -2.601 2.796 1.00 0.00 C ATOM 722 O LYS A 55 2.693 -2.489 4.004 1.00 0.00 O ATOM 723 CB LYS A 55 0.741 -0.929 2.133 1.00 0.00 C ATOM 724 CG LYS A 55 1.797 -0.102 1.420 1.00 0.00 C ATOM 725 CD LYS A 55 1.456 1.379 1.444 1.00 0.00 C ATOM 726 CE LYS A 55 2.457 2.195 0.640 1.00 0.00 C ATOM 727 NZ LYS A 55 3.753 2.346 1.357 1.00 0.00 N ATOM 0 H LYS A 55 -0.583 -2.511 3.483 1.00 0.00 H new ATOM 0 HA LYS A 55 1.067 -2.844 1.209 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -0.212 -0.809 1.617 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.608 -0.541 3.143 1.00 0.00 H new ATOM 0 HG2 LYS A 55 2.766 -0.261 1.894 1.00 0.00 H new ATOM 0 HG3 LYS A 55 1.888 -0.439 0.387 1.00 0.00 H new ATOM 0 HD2 LYS A 55 0.455 1.529 1.040 1.00 0.00 H new ATOM 0 HD3 LYS A 55 1.441 1.733 2.475 1.00 0.00 H new ATOM 0 HE2 LYS A 55 2.629 1.713 -0.323 1.00 0.00 H new ATOM 0 HE3 LYS A 55 2.039 3.180 0.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 4.408 2.908 0.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 3.594 2.829 2.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 4.164 1.407 1.532 1.00 0.00 H new